摘要
使用二次组态相互作用方法(包括单、双取代并加入三重激发贡献)QC ISD(T)结合6-311++G(3df,3pd)基组对SH(SD)自由基分子基态进行了几何结构全优化,计算了其振动频率和离解能。在同等水平进行了单点能扫描计算。并运用群论和原子分子静力学方法,推导了SH(SD)自由基分子基态的合理离解极限。对标准的Murrell-Sorb ie函数进行修正,用最小二乘法分别拟合Murrell-Sorb ie函数和修正后的Murrell-Sorb ie函数,得到了SH(SD)自由基分子基态的势能函数和对应的光谱常数。结果表明,修正后的Murrell-Sorb ie势能函数计算所得光谱常数与实验结果符合很好。表明修正后的Murrell-Sorb ie函数能更加准确地描述SH(SD)自由基分子基态的势能函数。
The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of SH （SD） are calculated using the Quadratic CI method including Single and Double substitu- tions （QCISD （T）） with 6 -311 ＋ ＋ G（3df,3pd） basis set. The potential curves of the ground state is scanned at the same level. The dissociation limit of SH（SD） radical is correctly determined based on group theory and atomic and molecular statics. The potential energy functions and relevant spectroscopic constants （ω ,ωoXe ,Be and αe ） of this state are obtained by least square fitting to the Murrell-Sorbie function and the modified Murrell-Sorbie function, respectively. The results show that the spectroscopy constants derived from the modified Murrell-Sorbie function are in very good agreement with the experi- mental data, which indicates that the modified Murrell-Sorbie function can correctly present the potential energy function of the ground state of SH（SD） radical.
出处
《贵州师范大学学报（自然科学版）》
CAS
2007年第1期52-55,共4页
Journal of Guizhou Normal University：Natural Sciences
基金
国家自然科学基金(10574096)
高等学校博士学科点专项科研基金(20050610010)
贵州省教育厅自然科学基金(2006204)
